11488813 -OEChem-05132419453D 73 74 0 1 0 0 0 0 0999 V2000 3.4085 -0.7743 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -1.2766 -0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -4.5304 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 4.3816 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -0.3900 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 -0.8954 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 -2.4344 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -0.4562 0.9159 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3558 -2.0877 -0.1374 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7152 -0.4133 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -2.1554 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -1.7308 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 0.8530 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.3711 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -3.1796 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -3.4450 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -2.6118 0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7539 -2.4680 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 2.0597 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -3.1876 -0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3230 -3.9081 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 2.7585 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 3.9322 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -0.2919 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 4.5303 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -1.3439 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 4.3902 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 0.9456 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 3.2827 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 2.0433 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 -0.7512 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 5.6062 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 0.3149 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3031 0.9337 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9915 2.0004 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7430 2.6702 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -1.2446 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -2.8140 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -0.1868 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 0.3664 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -1.4671 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -3.1659 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 1.0582 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 0.7068 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.8759 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -3.2471 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -4.5198 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -2.5894 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7421 -2.1362 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 -3.4187 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 2.3634 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -3.1789 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.9811 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -3.7649 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -3.5628 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 2.4712 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -2.7266 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -4.5098 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 5.5834 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 4.0629 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 0.9255 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 3.2914 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 2.0150 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7764 -1.2004 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 5.8641 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 6.4608 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 5.4526 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 0.7340 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5527 0.5057 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7843 2.4010 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2882 3.6200 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6858 2.9107 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1078 2.0566 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 11488813 > 1 > 1 7 8 6 3 5 9 4 2 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 36 > 4 > 0 > 6 > 0 > 0 > 1 > 26 > 00AF4E2D00000001 > 61.0663 > 45.718 > 10006869 2 18193550074086443479 10653451 467 18339359656999033029 10864689 126 18338237063647496974 11513181 2 16974779209624290660 12107183 9 18264479749667088305 12788726 201 18115869607500861602 12925494 130 18338794619875855555 14020679 6 17968096473420808259 14117953 113 18341615884691599334 14394314 77 18265621992272196709 14415360 78 18262221271822472519 14725015 67 18337664218932892842 14790565 3 18194679491555086403 14849402 71 18410017611995616555 15439362 3 18267307723290397680 15840311 113 18060702780319475513 16067689 134 18411429422874362525 16087824 20 18193563273032257349 16112460 7 18341624736714434473 20642791 35 18411980247786791651 21792965 270 18337125548666842929 23559900 14 18271805782842362746 24771293 8 18199734990232381480 3493558 16 18130516304867698953 394071 54 18272656706115665451 4144715 1 18190183584467357379 44426701 206 17560512919819353917 5265222 85 17111858617830004188 9961470 85 18341609378096110505 > 700.67 16.92 7.73 1.26 26.02 6.96 -0.08 0.54 0.5 -2.75 1.12 -0.97 0.27 1.96 > 1421.564 > 402.5 > 2 5 10 $$$$